2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole

C40H27N11O — CID 141050949

IUPAC2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole
SMILESc1ccc(C2=C(c3nn[nH]n3)C(c3ccc[nH]3)(c3cc4ccccc4o3)C(c3cc4ccccc4[nH]3)C(c3cnccn3)=C2c2ncccn2)nc1
InChIInChI=1S/C40H27N11O/c1-3-11-26-24(9-1)21-28(47-26)36-34(29-23-41-19-20-43-29)35(38-45-17-8-18-46-38)33(27-12-5-6-15-42-27)37(39-48-50-51-49-39)40(36,31-14-7-16-44-31)32-22-25-10-2-4-13-30(25)52-32/h1-23,36,44,47H,(H,48,49,50,51)
InChIKeyBNXFRMIQKVAHET-UHFFFAOYSA-N
MW677.73 g/mol
LogP7.04
Rot. Bonds7

About 2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole

2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole (PubChem CID 141050949) has the molecular formula C40H27N11O and a molecular weight of 677.73 g/mol. Its IUPAC name is 2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole.

Molecular Properties

Compound Name2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole
PubChem CID141050949
Molecular FormulaC40H27N11O
Molecular Weight677.73 g/mol
Exact Mass677.24
IUPAC Name2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole
SMILESc1ccc(C2=C(c3nn[nH]n3)C(c3ccc[nH]3)(c3cc4ccccc4o3)C(c3cc4ccccc4[nH]3)C(c3cnccn3)=C2c2ncccn2)nc1
InChIInChI=1S/C40H27N11O/c1-3-11-26-24(9-1)21-28(47-26)36-34(29-23-41-19-20-43-29)35(38-45-17-8-18-46-38)33(27-12-5-6-15-42-27)37(39-48-50-51-49-39)40(36,31-14-7-16-44-31)32-22-25-10-2-4-13-30(25)52-32/h1-23,36,44,47H,(H,48,49,50,51)
InChIKeyBNXFRMIQKVAHET-UHFFFAOYSA-N
XLogP7.04
TPSA163.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.73
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole with MolForge

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Related Compounds

3-((S)-2-amino-3-(1H-indol-3-yl)propoxy)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-2-amine
CID 25190977
(S)-1-(6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46225574
3-((2S)-2-amino-3-(2-amino-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propyl)-1H-indole-2-carbonitrile
CID 46226137
3-((2S)-2-amino-3-(2-amino-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propyl)-1H-indole-2-carboxamide
CID 46226156
(2S)-1-(1H-indol-3-yl)-3-(5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propan-2-amine
CID 46226417
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(furan-3-yl)-1H-imidazo[4,5-c]pyridine
CID 136944955
(S)-1-(6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46190876
(S)-3-(2-amino-3-(1H-indol-3-yl)propoxy)-6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)picolinonitrile
CID 46226095
(S)-1-(6-(furan-3-yl)-2-methyl-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46226096
N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 136213909
7-(furan-3-yl)-2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridine
CID 136273272
N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 136506881

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole?
The IUPAC name of 2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole (CID 141050949) is 2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole.
What is the SMILES notation for 2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole?
The canonical SMILES for 2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole is c1ccc(C2=C(c3nn[nH]n3)C(c3ccc[nH]3)(c3cc4ccccc4o3)C(c3cc4ccccc4[nH]3)C(c3cnccn3)=C2c2ncccn2)nc1.
What is the InChIKey of 2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole?
The InChIKey is BNXFRMIQKVAHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N11O/c1-3-11-26-24(9-1)21-28(47-26)36-34(29-23-41-19-20-43-29)35(38-45-17-8-18-46-38)33(27-12-5-6-15-42-27)37(39-48-50-51-49-39)40(36,31-14-7-16-44-31)32-22-25-10-2-4-13-30(25)52-32/h1-23,36,44,47H,(H,48,49,50,51).
What are the key properties of 2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole?
2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole has a molecular weight of 677.73 g/mol, XLogP of 7.04, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzofuran-2-yl)-2-pyrazin-2-yl-4-pyridin-2-yl-3-pyrimidin-2-yl-6-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]-1H-indole is sourced from PubChem (CID 141050949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).